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. 2022 Nov 14;14(1):2143006. doi: 10.1080/19420862.2022.2143006

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© 2022 Genentech. Published with license by Taylor & Francis Group, LLC.

This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial License (http://creativecommons.org/licenses/by-nc/4.0/), which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 3. — Conformational determinants of proton affinity in NG and NA dipeptides. a) the gas-phase proton-affinity calculated with the semi-empirical PM6 Hamiltonian as a function of ϕ & ψ angles (upper panels) and the kernel density estimation plots of ϕ & ψ angles for the respective NG and NA motifs observed in the PDB database of crystallized antibodies (lower panels). b) Representative conformations and the possible ways in which the values of ϕ & ψ affects proton affinity: beta sheet (b1, basic), right-handed helix (b2, basic), and left-handed helix (b3, acidic).